6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene

C17H14FIOS — CID 58630678

IUPAC6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene
SMILESFc1ccc2ccsc2c1O[C@@H](CCI)c1ccccc1
InChIInChI=1S/C17H14FIOS/c18-14-7-6-13-9-11-21-17(13)16(14)20-15(8-10-19)12-4-2-1-3-5-12/h1-7,9,11,15H,8,10H2/t15-/m0/s1
InChIKeyBMFUFCVPHYYREB-HNNXBMFYSA-N
MW412.27 g/mol
LogP5.99
Rot. Bonds5

About 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene

6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene (PubChem CID 58630678) has the molecular formula C17H14FIOS and a molecular weight of 412.27 g/mol. Its IUPAC name is 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene.

Molecular Properties

Compound Name6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene
PubChem CID58630678
Molecular FormulaC17H14FIOS
Molecular Weight412.27 g/mol
Exact Mass411.98
IUPAC Name6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene
SMILESFc1ccc2ccsc2c1O[C@@H](CCI)c1ccccc1
InChIInChI=1S/C17H14FIOS/c18-14-7-6-13-9-11-21-17(13)16(14)20-15(8-10-19)12-4-2-1-3-5-12/h1-7,9,11,15H,8,10H2/t15-/m0/s1
InChIKeyBMFUFCVPHYYREB-HNNXBMFYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene?
The IUPAC name of 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene (CID 58630678) is 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene.
What is the SMILES notation for 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene?
The canonical SMILES for 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene is Fc1ccc2ccsc2c1O[C@@H](CCI)c1ccccc1.
What is the InChIKey of 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene?
The InChIKey is BMFUFCVPHYYREB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14FIOS/c18-14-7-6-13-9-11-21-17(13)16(14)20-15(8-10-19)12-4-2-1-3-5-12/h1-7,9,11,15H,8,10H2/t15-/m0/s1.
What are the key properties of 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene?
6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene has a molecular weight of 412.27 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene is sourced from PubChem (CID 58630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).